Vibrational Frequencies calculated at CISD/6-311G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
1468 |
1358 |
305.78 |
|
|
|
| 2 |
A1 |
841 |
779 |
63.19 |
|
|
|
| 3 |
A1 |
630 |
583 |
7.62 |
|
|
|
| 4 |
A1 |
588 |
544 |
43.10 |
|
|
|
| 5 |
A1 |
194 |
180 |
0.02 |
|
|
|
| 6 |
A2 |
577 |
533 |
0.00 |
|
|
|
| 7 |
B1 |
974 |
902 |
300.75 |
|
|
|
| 8 |
B1 |
582 |
539 |
40.68 |
|
|
|
| 9 |
B1 |
280 |
259 |
0.43 |
|
|
|
| 10 |
B2 |
893 |
826 |
554.97 |
|
|
|
| 11 |
B2 |
665 |
615 |
52.37 |
|
|
|
| 12 |
B2 |
574 |
531 |
0.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4132.9 cm
-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 3824.2 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.